Many-body interatomic U and Al–U potentials

Maria Ines Pascuet, Giovanni Bonny, Julian Fernandez, Nicolas Castin

    Research outputpeer-review


    In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential, that reproduces the stability of the a phase at low temperatures and the c phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.
    Original languageEnglish
    Pages (from-to)158-163
    JournalJournal of Nuclear Materials
    Issue number1-3
    StatePublished - 9 Mar 2012

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